ethyl (2E)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexylidene]acetate

C27H34O4Si — CID 89187762

IUPACethyl (2E)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexylidene]acetate
SMILESC=C1C(O)C/C(=C\C(=O)OCC)C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H34O4Si/c1-6-30-26(29)19-21-17-24(28)20(2)25(18-21)31-32(27(3,4)5,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,19,24-25,28H,2,6,17-18H2,1,3-5H3/b21-19+/t24?,25-/m1/s1
InChIKeyNBPGIEXTULBXPI-KRUWYHBYSA-N
MW450.65 g/mol
LogP4.13
Rot. Bonds6

About ethyl (2E)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexylidene]acetate

ethyl (2E)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexylidene]acetate (PubChem CID 89187762) has the molecular formula C27H34O4Si and a molecular weight of 450.65 g/mol. Its IUPAC name is ethyl (2E)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexylidene]acetate
PubChem CID89187762
Molecular FormulaC27H34O4Si
Molecular Weight450.65 g/mol
Exact Mass450.22
IUPAC Nameethyl (2E)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexylidene]acetate
SMILESC=C1C(O)C/C(=C\C(=O)OCC)C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H34O4Si/c1-6-30-26(29)19-21-17-24(28)20(2)25(18-21)31-32(27(3,4)5,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,19,24-25,28H,2,6,17-18H2,1,3-5H3/b21-19+/t24?,25-/m1/s1
InChIKeyNBPGIEXTULBXPI-KRUWYHBYSA-N
XLogP4.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.65
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-phenylcyclobutylidene)acetate
CID 178132588
ethyl (1aR,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate
CID 11590724
ethyl 2-[tert-butyl(diphenyl)silyl]oxy-1,2,3,6-tetrahydroazulene-6-carboxylate
CID 11705236
ethyl 7-[tert-butyl(diphenyl)silyl]oxy-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate
CID 102311250
ethyl (5R,6S)-7-acetyl-5-[tert-butyl(diphenyl)silyl]oxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 59650097
3-[tert-butyl(diphenyl)silyl]oxy-4-ethenylpyrrolidine-1-carboxylic acid
CID 67033690
cis-ethyl (1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carboxylate
CID 131735737
2-[(3S,5S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-2-methylidenecyclohexylidene]ethanol
CID 56989707
ethyl 2-[(3S)-3,4-dimethylcyclopentylidene]acetate
CID 142907959
[(1R,2S,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-formylcyclobutyl]methyl acetate
CID 23255964
ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate
CID 59093977
2-[(5S)-2-(acetyloxymethyl)-5-[tert-butyl(diphenyl)silyl]oxy-3-oxocyclopenten-1-yl]ethyl acetate
CID 11340896

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexylidene]acetate (CID 89187762) is ethyl (2E)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexylidene]acetate is C=C1C(O)C/C(=C\C(=O)OCC)C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl (2E)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexylidene]acetate?
The InChIKey is NBPGIEXTULBXPI-KRUWYHBYSA-N. The full InChI is InChI=1S/C27H34O4Si/c1-6-30-26(29)19-21-17-24(28)20(2)25(18-21)31-32(27(3,4)5,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,19,24-25,28H,2,6,17-18H2,1,3-5H3/b21-19+/t24?,25-/m1/s1.
What are the key properties of ethyl (2E)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexylidene]acetate?
ethyl (2E)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexylidene]acetate has a molecular weight of 450.65 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-4-methylidenecyclohexylidene]acetate is sourced from PubChem (CID 89187762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).